(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine

C22H33ClN2O — CID 18993338

IUPAC(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
SMILESCC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1
InChIInChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-12,14,19H,3-7,13,15-18H2,1-2H3/b14-10+,24-22+
InChIKeyZUTBOPVFRPZTCK-QGDNIZNMSA-N
MW376.97 g/mol
LogP6.04
Rot. Bonds10

About (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine

(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine (PubChem CID 18993338) has the molecular formula C22H33ClN2O and a molecular weight of 376.97 g/mol. Its IUPAC name is (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine.

Molecular Properties

Compound Name(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
PubChem CID18993338
Molecular FormulaC22H33ClN2O
Molecular Weight376.97 g/mol
Exact Mass376.23
IUPAC Name(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine
SMILESCC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1
InChIInChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-12,14,19H,3-7,13,15-18H2,1-2H3/b14-10+,24-22+
InChIKeyZUTBOPVFRPZTCK-QGDNIZNMSA-N
XLogP6.04
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.97
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The IUPAC name of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine (CID 18993338) is (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine.
What is the SMILES notation for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The canonical SMILES for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine is CC(C)CCC(/C=C/c1ccc(Cl)cc1)=N\OCCCN1CCCCC1.
What is the InChIKey of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
The InChIKey is ZUTBOPVFRPZTCK-QGDNIZNMSA-N. The full InChI is InChI=1S/C22H33ClN2O/c1-19(2)7-13-22(14-10-20-8-11-21(23)12-9-20)24-26-18-6-17-25-15-4-3-5-16-25/h8-12,14,19H,3-7,13,15-18H2,1-2H3/b14-10+,24-22+.
What are the key properties of (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine?
(E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine has a molecular weight of 376.97 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-1-(4-chlorophenyl)-6-methyl-N-(3-piperidin-1-ylpropoxy)hept-1-en-3-imine is sourced from PubChem (CID 18993338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).